Design of Flexible Reaction Models

研究方向：本课题主要研究涉及大量反应步骤和不同物种的真实反应系统的建模、仿真和优化问题。具体目标是通过还原反应系统描述复杂的动力学网络，根据还原模型的初始条件确定有效范围，以及通过反应网络的不确定性传播问题。所开发的方法将适用于化石燃料燃烧，但所开发的技术适用于各种化学过程。大气中的氮氧化物（NOx）引起光化学烟雾，破坏臭氧层和全球变暖。大气中NOx的增加归因于生物质和化石燃料的燃烧，这些系统在数学上由非常复杂的动力学反应网络表示。准确的动力学模型可以帮助确定大气中污染物NOx产生的参数，并用于减少其形成。PI将开发动力学模型简化方法，以减少与考虑此类系统的详细动力学机制相关的计算复杂性。该方法是开发一个综合框架来分析复杂动力学模型的不确定性效应，量化简化模型的有效性范围，并根据动力学参数和初始条件确定更灵活的简化动力学模型。这将通过以下步骤实现：-基于不确定性分析的思想，开发一种有效的方法，根据初始条件量化简化动力学模型的有效性范围-研究各种不确定性传播技术，以评估动力学模型参数中不确定性对系统输出的影响-在动力学模型简化框架内集成不确定性分析程序将导致确定减少的动力学模型与所需的有效性范围和预先规定的灵活性。影响：除了在罗格斯大学培养本科生和研究生外，PI还参与了道格拉斯女子学院的SUPER（本科生科学卓越研究项目）。预计每年夏天将有一名与SUPER相关的学生参与这个项目。

Research:This research project addresses the problem of modeling simulation and optimization of realistic reaction systems involving a large number of reaction steps and different species. The specific objectives are the description of complex kinetic networks through reduced reaction systems, the determination of the range of validity in terms of the initial conditions of the reduced models and the problem of uncertainty propagation through the reaction network. The methodology that is developed will be applied to fossil fuels combustion but the techniques developed are applicable to a diverse range of chemical processes.Nitrogen oxides (NOx) in the atmosphere cause photochemical smog, the destruction of the ozone layer and global warming. Atmospheric NOx increases have been attributed to the combustion of biomass and fossil fuels, systems that are mathematically represented by very complex kinetic reaction networks. Accurate kinetic models could help identify the parameters responsible for the production of the pollutant NOx in the atmosphere and be used to reduce their formation. The PI will develop methods of kinetic model reduction to reduce the computational complexity associated with the consideration of the detailed kinetic mechanisms of such systems. The approach is to develop a comprehensive framework for the analysis of uncertainty effects of complex kinetic models, quantify the range of validity of a reduced model, and determine more flexible reduced kinetic models with respect to kinetic parameters and initial conditions. This will be achieved through the following steps:- The development of an efficient approach to quantify the range of validity in terms of initial conditions of a reduced kinetic model based on the ideas of uncertainty analysis- The investigation of various uncertainty propagation techniques to evaluate the effects of uncertainty in kinetic model parameters on systems outputs- The integration of the uncertainty analysis procedure whtin the framework for kinetic model reduction that will result in the determination of reduced kinetic model with the required range of validity and pre-specified flexibility. Impact:Besides the training of undergraduate and graduate students at Rutgers, the PI is involved in SUPER (Science for Undergraduates a Program for Excellence in Research) at Douglas College for Women. It is expected that one student affiliated with SUPER will work on this project during each summer.